3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C17H14ClFN6O3 — CID 134555102

IUPAC3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(CCc4ccc(Cl)cc4F)c(=O)o3)c(=O)c21
InChIInChI=1S/C17H14ClFN6O3/c1-23-8-20-15-14(23)16(26)24(9-21-15)7-13-22-25(17(27)28-13)5-4-10-2-3-11(18)6-12(10)19/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyCNXACZHZGCZDBO-UHFFFAOYSA-N
MW404.79 g/mol
LogP1.36
Rot. Bonds5

About 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134555102) has the molecular formula C17H14ClFN6O3 and a molecular weight of 404.79 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134555102
Molecular FormulaC17H14ClFN6O3
Molecular Weight404.79 g/mol
Exact Mass404.08
IUPAC Name3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(CCc4ccc(Cl)cc4F)c(=O)o3)c(=O)c21
InChIInChI=1S/C17H14ClFN6O3/c1-23-8-20-15-14(23)16(26)24(9-21-15)7-13-22-25(17(27)28-13)5-4-10-2-3-11(18)6-12(10)19/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyCNXACZHZGCZDBO-UHFFFAOYSA-N
XLogP1.36
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134555102) is 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn(CCc4ccc(Cl)cc4F)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is CNXACZHZGCZDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6O3/c1-23-8-20-15-14(23)16(26)24(9-21-15)7-13-22-25(17(27)28-13)5-4-10-2-3-11(18)6-12(10)19/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 404.79 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-fluorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134555102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).